Molecule

ID:50934

General Information
Structure
MolImage
Molecular Formula
C₈H₇FN₄
Molecular Mass
178.1663832
Exact Mass
178.06547446
Charge
0
InChI
InChI=1S/C8H7FN4/c9-7-2-1-6(3-8(7)10)13-4-11-12-5-13/h1-5H,10H2
InChIKey
WXILGCWARVMDQB-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1N)n1cnnc1
Isomeric Smiles
n1(c2cc(c(cc2)F)N)cnnc1
Calculated Properties
JChem
Acid pKa
19.051699
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.08913213
LogD (pH = 7.4)
0.08972704
Log P
0.08973463
Molar Refractivity
59.1394
Polarizability
17.358356
Polar Surface Area
56.73
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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